N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine

C20H30F2N4 — CID 155001569

IUPACN'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine
SMILESC=C(/C=C\C1=C(C)N(C(=C)C)[C@@]2(C)CCN1C2)C(=C)NCC(F)(F)CN
InChIInChI=1S/C20H30F2N4/c1-14(2)26-17(5)18(25-10-9-19(26,6)13-25)8-7-15(3)16(4)24-12-20(21,22)11-23/h7-8,24H,1,3-4,9-13,23H2,2,5-6H3/b8-7-/t19-/m0/s1
InChIKeyHEVWKEMYTDVKMH-FQQSSWHASA-N
MW364.48 g/mol
LogP3.34
Rot. Bonds8

About N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine

N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine (PubChem CID 155001569) has the molecular formula C20H30F2N4 and a molecular weight of 364.48 g/mol. Its IUPAC name is N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine
PubChem CID155001569
Molecular FormulaC20H30F2N4
Molecular Weight364.48 g/mol
Exact Mass364.24
IUPAC NameN'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine
SMILESC=C(/C=C\C1=C(C)N(C(=C)C)[C@@]2(C)CCN1C2)C(=C)NCC(F)(F)CN
InChIInChI=1S/C20H30F2N4/c1-14(2)26-17(5)18(25-10-9-19(26,6)13-25)8-7-15(3)16(4)24-12-20(21,22)11-23/h7-8,24H,1,3-4,9-13,23H2,2,5-6H3/b8-7-/t19-/m0/s1
InChIKeyHEVWKEMYTDVKMH-FQQSSWHASA-N
XLogP3.34
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine?
The IUPAC name of N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine (CID 155001569) is N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine.
What is the SMILES notation for N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine?
The canonical SMILES for N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine is C=C(/C=C\C1=C(C)N(C(=C)C)[C@@]2(C)CCN1C2)C(=C)NCC(F)(F)CN.
What is the InChIKey of N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine?
The InChIKey is HEVWKEMYTDVKMH-FQQSSWHASA-N. The full InChI is InChI=1S/C20H30F2N4/c1-14(2)26-17(5)18(25-10-9-19(26,6)13-25)8-7-15(3)16(4)24-12-20(21,22)11-23/h7-8,24H,1,3-4,9-13,23H2,2,5-6H3/b8-7-/t19-/m0/s1.
What are the key properties of N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine?
N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine has a molecular weight of 364.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4Z)-5-[(5S)-3,5-dimethyl-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-en-2-yl]-3-methylidenepenta-1,4-dien-2-yl]-2,2-difluoropropane-1,3-diamine is sourced from PubChem (CID 155001569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).